Mrv0541 02241201472D          

  9  9  0  0  0  0            999 V2000
   13.3877   -6.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3877   -7.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6732   -6.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6732   -8.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9587   -6.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9587   -7.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1022   -6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1022   -8.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6731   -8.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011601

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C(N)=CC=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3

> <INCHI_KEY>
KOLPWZCZXAMXKS-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O

> <MOLECULAR_WEIGHT>
125.1286

> <EXACT_MASS>
125.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.834410638917337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-1-methyl-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.9239297259999999

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.754151388358625

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
42.9115

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-1-methylpyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011601

> <GENERIC_NAME>
3-Methylcytosine

$$$$